Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism

Vertical excitations calculated for the CrO42-, MnO4-, RuO4, CrF6, FeCp2, RuCp2 and CpNiNO species are compared to experimental spectra. The results obtained from the time-dependent density-functional theory-response theory (TD-DFRT) method are compared to both previously reported Delta SCF calculations and experiment. The results show that, in general, excited states of metal oxide and metallocene compounds are well described by TD-DFRT. However, serious difficulties are met with the CrF6 system.